# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:20:34 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: N-(2-fluorophenyl)-3-methoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)C(=O)Nc2ccccc2F
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WN1  WN1  N-(2-fluorophenyl)-3-methoxybenzamide  ligand  30  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WN1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WN1  C13  C  CR16  0  -0.280  -29.8956  24.1665   1.0693
 WN1  C15  C  CR16  0  -0.249  -27.5399  23.7232   1.3118
 WN1  C17  C  CR6   0   0.489  -28.8819  22.3562  -0.1029
 WN1  C01  C  CH3   0  -0.443  -33.9213  23.2256  -4.6583
 WN1  C03  C  CR6   0   0.408  -34.7784  22.2188  -2.6872
 WN1  C04  C  CR16  0  -0.334  -35.8038  21.4877  -2.0828
 WN1  C05  C  CR16  0  -0.228  -35.7190  21.1535  -0.7441
 WN1  C06  C  CR16  0  -0.301  -34.6212  21.5353   0.0162
 WN1  C07  C  CR6   0  -0.018  -33.5911  22.2444  -0.5870
 WN1  C08  C  CR16  0  -0.435  -33.6685  22.5939  -1.9362
 WN1  C09  C  C     0   0.524  -32.4242  22.6398   0.2562
 WN1  C12  C  CR6   0   0.195  -30.0248  23.0905   0.1949
 WN1  C14  C  CR16  0  -0.267  -28.6640  24.4737   1.6281
 WN1  C16  C  CR16  0  -0.409  -27.6463  22.6567   0.4301
 WN1  F18  F  F     0  -0.309  -28.9962  21.3207  -0.9503
 WN1  N11  N  NH1   0  -0.749  -31.2412  22.7424  -0.4073
 WN1  O10  O  O     0  -0.455  -32.5363  22.8387   1.4515
 WN1  H1   H  HCR6  0   0.278  -30.7579  24.7735   1.3048
 WN1  H2   H  HCR6  0   0.270  -26.5790  23.9653   1.7445
 WN1  H3   H  HCH3  0   0.264  -34.2519  23.3441  -5.6868
 WN1  H4   H  HCH3  0   0.232  -33.7548  24.2158  -4.2266
 WN1  H5   H  HCH3  0   0.231  -32.9778  22.6735  -4.6527
 WN1  H6   H  HCR6  0   0.272  -36.6634  21.1902  -2.6702
 WN1  H7   H  HCR6  0   0.266  -36.5198  20.5881  -0.2865
 WN1  H8   H  HCR6  0   0.261  -34.5638  21.2706   1.0629
 WN1  H9   H  HCR6  0   0.286  -32.8828  23.1863  -2.3854
 WN1  H10  H  HCR6  0   0.266  -28.5842  25.3117   2.3068
 WN1  H11  H  HCR6  0   0.285  -26.7856  22.0561   0.1662
 WN1  H12  H  HNH1  0   0.418  -31.1965  22.3732  -1.3446
 WN1  O02  O  O2    0  -0.469  -34.9474  22.5210  -3.9859

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WN1  C01  O02  single    1.415  0.020  1.415
 WN1  O02  C03  single    1.344  0.020  1.344
 WN1  C03  C08  aromatic  1.392  0.020  1.392
 WN1  C03  C04  aromatic  1.397  0.020  1.397
 WN1  C08  C07  aromatic  1.396  0.020  1.396
 WN1  C04  C05  aromatic  1.382  0.020  1.382
 WN1  F18  C17  single    1.343  0.020  1.343
 WN1  C07  C06  aromatic  1.388  0.020  1.388
 WN1  C07  C09  single    1.493  0.020  1.493
 WN1  N11  C09  single    1.360  0.020  1.360
 WN1  N11  C12  single    1.401  0.020  1.401
 WN1  C05  C06  aromatic  1.389  0.020  1.389
 WN1  C17  C12  aromatic  1.391  0.020  1.391
 WN1  C17  C16  aromatic  1.379  0.020  1.379
 WN1  C09  O10  double    1.217  0.020  1.217
 WN1  C12  C13  aromatic  1.393  0.020  1.393
 WN1  C16  C15  aromatic  1.388  0.020  1.388
 WN1  C13  C14  aromatic  1.387  0.020  1.387
 WN1  C15  C14  aromatic  1.388  0.020  1.388
 WN1  C13  H1   single    0.930  0.020  1.080
 WN1  C15  H2   single    0.930  0.020  1.080
 WN1  C01  H3   single    0.970  0.020  1.090
 WN1  C01  H4   single    0.970  0.020  1.090
 WN1  C01  H5   single    0.970  0.020  1.090
 WN1  C04  H6   single    0.930  0.020  1.080
 WN1  C05  H7   single    0.930  0.020  1.080
 WN1  C06  H8   single    0.930  0.020  1.080
 WN1  C08  H9   single    0.930  0.020  1.080
 WN1  C14  H10  single    0.930  0.020  1.080
 WN1  C16  H11  single    0.930  0.020  1.080
 WN1  N11  H12  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WN1  H1   C13  C14  119.77  3.000
 WN1  H1   C13  C12  119.80  3.000
 WN1  C14  C13  C12  120.43  3.000
 WN1  H2   C15  C16  119.63  3.000
 WN1  H2   C15  C14  120.49  3.000
 WN1  C16  C15  C14  119.88  3.000
 WN1  F18  C17  C16  119.23  3.000
 WN1  C16  C17  C12  122.59  3.000
 WN1  F18  C17  C12  118.18  3.000
 WN1  H5   C01  H4   108.90  3.000
 WN1  H5   C01  H3   108.81  3.000
 WN1  H4   C01  H3   108.74  3.000
 WN1  H5   C01  O02  111.84  3.000
 WN1  H4   C01  O02  111.96  3.000
 WN1  H3   C01  O02  106.47  3.000
 WN1  O02  C03  C08  124.14  3.000
 WN1  C08  C03  C04  119.54  3.000
 WN1  O02  C03  C04  116.33  3.000
 WN1  H6   C04  C05  120.50  3.000
 WN1  H6   C04  C03  119.46  3.000
 WN1  C05  C04  C03  120.04  3.000
 WN1  H7   C05  C06  119.82  3.000
 WN1  H7   C05  C04  119.37  3.000
 WN1  C06  C05  C04  120.81  3.000
 WN1  H8   C06  C07  120.41  3.000
 WN1  H8   C06  C05  120.31  3.000
 WN1  C07  C06  C05  119.27  3.000
 WN1  C09  C07  C08  121.53  3.000
 WN1  C09  C07  C06  118.02  3.000
 WN1  C08  C07  C06  120.44  3.000
 WN1  H9   C08  C07  119.89  3.000
 WN1  H9   C08  C03  120.19  3.000
 WN1  C07  C08  C03  119.89  3.000
 WN1  O10  C09  N11  123.15  3.000
 WN1  O10  C09  C07  121.74  3.000
 WN1  N11  C09  C07  115.11  3.000
 WN1  N11  C12  C17  119.36  3.000
 WN1  C17  C12  C13  117.79  3.000
 WN1  N11  C12  C13  122.84  3.000
 WN1  H10  C14  C15  120.15  3.000
 WN1  H10  C14  C13  119.34  3.000
 WN1  C15  C14  C13  120.50  3.000
 WN1  H11  C16  C17  119.83  3.000
 WN1  H11  C16  C15  121.36  3.000
 WN1  C17  C16  C15  118.80  3.000
 WN1  H12  N11  C12  116.87  3.000
 WN1  H12  N11  C09  117.66  3.000
 WN1  C12  N11  C09  124.34  3.000
 WN1  C03  O02  C01  118.69  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WN1  CONST_01  C16  C17  C12  C13    0.00   0.0  0
 WN1  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 WN1  CONST_03  C12  C17  C16  C15    0.00   0.0  0
 WN1  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 WN1  CONST_05  C14  C13  C12  C17    0.00   0.0  0
 WN1  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 WN1  CONST_07  C06  C07  C08  C03    0.00   0.0  0
 WN1  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 WN1  CONST_09  C07  C08  C03  C04    0.00   0.0  0
 WN1  CONST_10  C07  C06  C05  C04    0.00   0.0  0
 WN1  CONST_11  C08  C03  C04  C05    0.00   0.0  0
 WN1  CONST_12  C08  C07  C06  C05    0.00   0.0  0
 WN1  CONST_13  F18  C17  C12  C13  180.00   0.0  0
 WN1  CONST_14  F18  C17  C16  C15  180.00   0.0  0
 WN1  CONST_15  C09  C07  C08  C03  180.00   0.0  0
 WN1  CONST_16  O02  C03  C04  C05  180.00   0.0  0
 WN1  CONST_17  C09  C07  C06  C05  180.00   0.0  0
 WN1  CONST_18  O02  C03  C08  C07  180.00   0.0  0
 WN1  CONST_19  N11  C12  C13  C14  180.00   0.0  0
 WN1  CONST_20  N11  C12  C17  C16  180.00   0.0  0
 WN1  CONST_21  H2   C15  C14  C13  180.00   0.0  0
 WN1  CONST_22  H1   C13  C14  C15  180.00   0.0  0
 WN1  CONST_23  H7   C05  C04  C03  180.00   0.0  0
 WN1  CONST_24  H9   C08  C03  C04  180.00   0.0  0
 WN1  CONST_25  H8   C06  C05  C04  180.00   0.0  0
 WN1  CONST_26  H6   C04  C05  C06  180.00   0.0  0
 WN1  CONST_27  H11  C16  C17  C12  180.00   0.0  0
 WN1  CONST_28  H10  C14  C13  C12  180.00   0.0  0
 WN1  CONST_29  C12  N11  C09  C07  180.00   0.0  0
 WN1  CONST_33  O10  C09  N11  C12    0.00   0.0  0
 WN1  Var_01    C08  C03  O02  C01    2.23  30.0  2
 WN1  Var_02    N11  C09  C07  C06  150.59  30.0  2
 WN1  Var_03    H3   C01  O02  C03  178.86  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WN1  plan-1  C13  0.020
 WN1  plan-1  C15  0.020
 WN1  plan-1  C17  0.020
 WN1  plan-1  C12  0.020
 WN1  plan-1  C14  0.020
 WN1  plan-1  C16  0.020
 WN1  plan-1  F18  0.020
 WN1  plan-1  N11  0.020
 WN1  plan-1  H1   0.020
 WN1  plan-1  H2   0.020
 WN1  plan-1  H10  0.020
 WN1  plan-1  H11  0.020
 WN1  plan-2  C03  0.020
 WN1  plan-2  C04  0.020
 WN1  plan-2  C05  0.020
 WN1  plan-2  C06  0.020
 WN1  plan-2  C07  0.020
 WN1  plan-2  C08  0.020
 WN1  plan-2  C09  0.020
 WN1  plan-2  H6   0.020
 WN1  plan-2  H7   0.020
 WN1  plan-2  H8   0.020
 WN1  plan-2  H9   0.020
 WN1  plan-2  O02  0.020
 WN1  plan-3  C07  0.020
 WN1  plan-3  C09  0.020
 WN1  plan-3  C12  0.020
 WN1  plan-3  N11  0.020
 WN1  plan-3  O10  0.020
 WN1  plan-3  H12  0.020

